Chemoinformaics analysis of n-alkanes
Molecular Weight | 44.097 | nRot | 0 |
Heavy Atom Molecular Weight | 36.033 | nRig | 0 |
Exact Molecular Weight | 44.0626 | nRing | 0 |
Solubility: LogS | -2.155 | nHRing | 0 |
Solubility: LogP | 2.249 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 3 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 10.3443 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.385 |
Synth | 1.755 |
Natural Product Likeliness | -0.084 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.06 |
HIA | 0.003 |
CACO-2 | -4.097 |
MDCK | 0.0000297 |
BBB | 0.995 |
PPB | 0.58885 |
VDSS | 1.49 |
FU | 0.504269 |
CYP1A2-inh | 0.89 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.661 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.494 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.22 |
CL | 8.905 |
T12 | 0.724 |
hERG | 0.018 |
Ames | 0.016 |
ROA | 0.663 |
SkinSen | 0.239 |
Carcinogencity | 0.395 |
EI | 0.993 |
Respiratory | 0.572 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.958861 |